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This object contains the molecular dynamics trajectories and analysis scripts used in the paper “Structural basis for ligand modulation of the CCR2 conformational landscape”. The purpose of this object is to share the simulation data used to build the Markov state models and the methods used to analyze the models and data. This work was supported in part by the Director’s New Innovator Award Program NIH DP2OD007237, the National Biomedical Computation Resource (NBCR) NIH P41-GM103426, and the National Science Foundation through XSEDE supercomputing resources provided via TG-CHE060073 to R.E.A. C.T.L. also acknowledges support from the NIH Molecular Biophysics Training Program (T32-GM008326) Anton 2 computer time was provided by the Pittsburgh Supercomputing Center (PSC) through Grant R01GM116961 from the National Institutes of Health. The Anton 2 machine at PSC was generously made available by D.E. Shaw Research. Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp) Taylor, Bryn C.; Lee, Christopher T.; Amaro, Rommie E. (2019). Data from: Structural basis for ligand modulation of the CCR2 conformational landscape. UC San Diego Library Digital Collections. https://doi.org/10.6075/J0QZ289Q Taylor, Bryn C and Lee, Christopher T and Amaro, Rommie E (2018). Structural basis for ligand modulation of the CCR2 conformational landscape. bioRxiv. doi: 10.1101/392068
Biophysics C-C chemokine receptor type 2 (CCR2) Markov state model Molecular dynamics G protein-coupled receptor